3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid

C22H16Cl2F2N2O2 — CID 175880090

IUPAC3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1Nc1c(C2=CCC(F)(F)CC2)cnc2ccc(Cl)cc12
InChIInChI=1S/C22H16Cl2F2N2O2/c23-13-4-5-18-15(10-13)19(28-20-14(21(29)30)2-1-3-17(20)24)16(11-27-18)12-6-8-22(25,26)9-7-12/h1-6,10-11H,7-9H2,(H,27,28)(H,29,30)
InChIKeyGMCTVPGCBRTHJH-UHFFFAOYSA-N
MW449.28 g/mol
LogP7.19
Rot. Bonds4

About 3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid

3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid (PubChem CID 175880090) has the molecular formula C22H16Cl2F2N2O2 and a molecular weight of 449.28 g/mol. Its IUPAC name is 3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid
PubChem CID175880090
Molecular FormulaC22H16Cl2F2N2O2
Molecular Weight449.28 g/mol
Exact Mass448.06
IUPAC Name3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1Nc1c(C2=CCC(F)(F)CC2)cnc2ccc(Cl)cc12
InChIInChI=1S/C22H16Cl2F2N2O2/c23-13-4-5-18-15(10-13)19(28-20-14(21(29)30)2-1-3-17(20)24)16(11-27-18)12-6-8-22(25,26)9-7-12/h1-6,10-11H,7-9H2,(H,27,28)(H,29,30)
InChIKeyGMCTVPGCBRTHJH-UHFFFAOYSA-N
XLogP7.19
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.28
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid (CID 175880090) is 3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Cl)c1Nc1c(C2=CCC(F)(F)CC2)cnc2ccc(Cl)cc12.
What is the InChIKey of 3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid?
The InChIKey is GMCTVPGCBRTHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2N2O2/c23-13-4-5-18-15(10-13)19(28-20-14(21(29)30)2-1-3-17(20)24)16(11-27-18)12-6-8-22(25,26)9-7-12/h1-6,10-11H,7-9H2,(H,27,28)(H,29,30).
What are the key properties of 3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid?
3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid has a molecular weight of 449.28 g/mol, XLogP of 7.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 175880090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).